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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

A correlated ab initio study of the A2 pi <-- X2 sigma+ transition in MgCCH

The A2 pi <-- X2 sigma+ transition in MgCCH was studied with correlation consistent basis sets and single- and multireference correlation methods. The A2 pi excited state was characterized in detail; the x2 sigma+ ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of +162 cm-1 shifts the RCCSD(T) value to 22830 cm-1, in good agreement with the experimental result of 22807 cm-1.

Non-NASA Center↗
NASA NTRS2005

Using Microwave and Infrared Radiances from Off-Nadir Pixels: Application of Radiative Transfer to Slanted Line-of-Sight and Comparisons with NASA EOS Aqua Data

The passive infrared and microwave nadir sounders such as (A)TOVS observe the atmosphere from a polar orbit by directing their scan pointed at the ground up to about 49 degrees from nadir. Except for the pixels located right on the satellite ground track, the radiance measurements collected by these instruments characterize hence atmospheric emission paths which are slanted with respect to the zenithal direction at the ground. At the outer swath edges, the deviations from nadir reach about 60 degrees in terms of Satellite Zenith Angle (SZA). The radiative transfer codes used in operational Numerical Weather Prediction applications make the appropriate corrections to account for the extra path induced by the non-zero SZA. However, no corrections are made to account for the fact that the atmospheric profiles along the slanted line-of-sight (LOS) are different from the vertical because of horizontal gradients in the atmosphere. Using NASA EOS Aqua satellite's orbits, zenith and azimuth angles, as well as three-dimensional fields of temperature, water vapor, and ozone produced by the NASA Global Modeling and Assimilation Office, we extracted slanted atmospheric profiles for actual soundings performed by the AIRS and AMSU-A instruments onboard EOS Aqua. We will present the results of our study comparing the calculated brightness temperatures along slanted LOS and vertical LOS with AIRS and AMSU-A observations.

Poli, Paul↗
NASA NTRS2011

The Carnegie Hubble Program

We present an overview of and preliminary results from an ongoing comprehensive program that has a goal of determining the Hubble constant to a systematic accuracy of 2%. As part of this program, we are currently obtaining 3.6 micron data using the Infrared Array Camera (IRAC) on Spitzer, and the program is designed to include JWST in the future. We demonstrate that the mid-infrared period-luminosity relation for Cepheids at 3.6 microns is the most accurate means of measuring Cepheid distances to date. At 3.6 microns, it is possible to minimize the known remaining systematic uncertainties in the Cepheid extragalactic distance scale. We discuss the advantages of 3.6 micron observations in minimizing systematic effects in the Cepheid calibration of the Hubble constant including the absolute zero point, extinction corrections, and the effects of metallicity on the colors and magnitudes of Cepheids. We are undertaking three independent tests of the sensitivity of the mid-IR Cepheid Leavitt Law to metallicity, which when combined will allow a robust constraint on the effect. Finally, we are providing a new mid-IR Tully-Fisher relation for spiral galaxies.

Freedman, Wendy L.↗
DOE OSTI2024

Majorana subsystem qubit codes that also correct odd-weight errors

Abstract A potential platform for topological quantum computation is the Majorana-based tetron architecture. Its building blocks are superconducting islands called tetrons, which host four Majorana zero modes. Existing error correcting codes can correct even-weight errors on tetrons. In a previous proposal by us, we had shown that incorporating tetrons in the stabilizer group allows us to correct a combination of odd-weight errors and even-weight errors on tetrons. In this work, we show that inclusion of tetrons in the gauge group lets us create subsystem codes from conventional Pauli stabilizer codes, which can correct both kinds of errors. Compared to the previous approach, the current approach lets us construct codes with fewer stabilizer generators. This leads to shorter fault-tolerant sequence length, and improves the fault-tolerant pseudothreshold by as much as 84%.

Physics↗
NASA NTRS1973

Sampling command generator corrects for noise and dropouts in recorded data

Generator measures period between zero crossings of reference signal and accepts as correct timing points only those zero crossings which occur acceptably close to nominal time predicted from last accepted command. Unidirectional crossover points are used exclusively so errors from analog nonsymmetry of crossover detector are avoided.

Anderson, T. O.↗
NASA NTRS1972

OMEGA timing receiver, design and system test

The design of a two frequency OMEGA Timing Receiver is discussed. The receiver tracks the arrival time of the signals by precise phase matching at the receiving antenna. Provision is made for inserting a propagation delay correction for each signal path. Time is measured as the difference between the zero crossing coincidence of the corrected signals and the local time. This number is displayed on the front panel in microseconds. The receiver can also function as a precise phase tracking receiver for collection of propagation data essential to augmenting the propagation corrections. All phase and time information is made available in a BCD format for flexibility in interfacing with other equipment. Results of preliminary tests using experimental transmissions are given. Preliminary results indicate time may be transferred by this technique to an accuracy of a few microseconds.

Wilson, J. J.↗
DOE OSTI2021

Subleading corrections in $ \mathcal{N} $ = 3 Gaiotto-Tomasiello theory

We study subleading corrections to the genus-zero free energy of the N = 3 Gaiotto-Tomasiello theory. In general, we obtain the endpoints and free energy as a set of parametric equations via contour integrals of the planar resolvent, up to exponentially suppressed corrections. In the particular case that the two gauge groups in the quiver are of equal rank, we find an explicit (perturbative) expansion for the free energy. If, additionally, both groups have equal levels, then we find the full expression for the genus-zero free energy, modulo exponentially suppressed corrections. We also verify our results numerically.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Hidden amplitude zeros from the double-copy map

Recently, Arkani-Hamed proposed the existence of zeros in scattering amplitudes in certain quantum field theories including the cubic adjoint scalar theory Tr ( ϕ 3 ) , the S U ( N ) nonlinear sigma model and Yang-Mills theory. These hidden zeros are special kinematic points where the amplitude vanishes and factorizes into a product of lower-point amplitudes, similar to factorization near poles. In this paper, we show a close connection between the existence of such zeros and the double-copy map. In fact, compatibility with the Bern-Carrasco-Johansson relations requires the presence of these zeros. We also show that these zeros extend via the Kawai-Lewellen-Tye relations to special Galileon amplitudes and their corrections, evincing that these hidden zeros are also present in permutation-invariant amplitudes. Published by the American Physical Society 2025

Bartsch, Christoph (ORCID:0000000174296682)↗
NASA NTRS1976

Dynamic ductile fracture of a central crack

A central crack, symmetrically growing at a constant speed in a two dimensional ductile material subject to uniform tension at infinity, is investigated using the integral transform methods. The crack is assumed to be the Dugdale crack, and the finite stress condition at the crack tip is satisfied during the propagation of the crack. Exact expressions of solution are obtained for the finite stress condition at the crack tip, the crack shape, the crack opening displacement, and the energy release rate. All those expressions are written as the product of explicit dimensional quantities and a nondimensional dynamic correction function. The expressions reduce to the associated static results when the crack speed tends to zero, and the nondimensional dynamic correction functions were calculated for various values of the parameter involved.

Tsai, Y. M.↗
DOE OSTI2024

Convergent ab initio analysis of the multi-channel HOBr + H reaction

High-level potential energy surfaces for three reactions of hypobromous acid with atomic hydrogen were computed at the CCSDTQ/CBS//CCSDT(Q)/complete basis set level of theory. Focal point analysis was utilized to extrapolate energies and gradients for energetics and optimizations, respectively. The H attack at Br and subsequent Br–O cleavage were found to proceed barrierlessly. The slightly submerged transition state lies −0.2 kcal mol−1 lower in energy than the reactants and produces OH and HBr. The two other studied reaction paths are the radical substitution to produce H2O and Br with a 4.0 kcal mol−1 barrier and the abstraction at hydrogen to produce BrO and H2 with an 11.2 kcal mol−1 barrier. The final product energies lie −37.2, −67.9, and −7.3 kcal mol−1 lower in energy than reactants, HOBr + H, for the sets of products OH + HBr, H2O + Br, and H2 + BrO, respectively. Additive corrections computed for the final energetics, particularly the zero-point vibrational energies and spin–orbit corrections, significantly impacted the final stationary point energies, with corrections up to 6.2 kcal mol−1.

Chemistry↗
DOE OSTI2024

Exploring the Tl 2H 2 potential energy surface: A comparative analysis with group 13 systems and experiment

Abstract Thallium chemistry is experiencing unprecedented importance. Therefore, it is valuable to characterize some of the simplest thallium compounds. Stationary points along the singlet and triplet TlH potential energy surface have been characterized. Stationary point geometries were optimized with the CCSD(T)/aug‐cc‐pwCVQZ‐PP method. Harmonic vibrational frequencies were computed at the same level of theory while anharmonic vibrational frequencies were computed at the CCSD(T)/aug‐cc‐pwCVTZ‐PP level of theory. Final energetics were obtained with the CCSDT(Q) method. Basis sets up to augmented quintuple‐zeta cardinality (aug‐cc‐pwCV5Z‐PP) were employed to obtain energetics in order to extrapolate to the complete basis set limits using the focal point approach. Zero‐point vibrational energy corrections were appended to the extrapolated energies in order to determine relative energies at 0 K. It was found that the planar dibridged isomer lies lowest in energy while the linear structure lies highest in energy. The results were compared to other group 13 MH (M = B, Al, Ga, In, and Tl) theoretical studies and some interesting variations are found. With respect to experiment, incompatibilities exist.

Chemistry↗
DOE OSTI2021

Transformation of an Embedded Five-Membered Ring in Polycyclic Aromatic Hydrocarbons via the Hydrogen-Abstraction–Acetylene-Addition Mechanism: A Theoretical Study

Five-membered rings are constituents of many polycyclic aromatic hydrocarbons (PAHs) and their presence on the edges of large PAHs has been repeatedly observed experimentally. However, modern kinetic combustion models often do not consider the growth of PAHs through the transformation of the five-membered rings. Here, in connection with the above, we carried out a theoretical study of the mechanism of Hydrogen-Abstraction-aCetylene-Addition (HACA) transformation of an embedded five-membered ring on the armchair PAH edge to a six-membered ring, considering cyclopenta[d,e,f]phenanthrene (4,5-methylenephenanthrene) as a prototype system for this process. The potential energy surface for the reactions of cyclopenta[d,e,f]phenanthrenyl radicals produced by direct H abstractions from cyclopenta[d,e,f]phenanthrene with acetylene has been compiled at the G3(MP2,CC)//B3LYP/6-311G(d,p) level of theory including zero-point vibrational energy corrections. The computed energies and molecular parameters were then used to solve the Rice-Ramsperger-Kassel-Marcus Master Equation (RRKM-ME) in order to calculate reaction rate at various pressures and temperatures, which were fitted to modified Arrhenius equation for further kinetic modeling. The results show that the HACA transformation of the embedded five-membered ring to a six-membered ring is possible, albeit slow. The most viable reaction mechanism involves the R2 + C 2 H 2 reaction, where the acetylene molecules adds to a σ-radical in the six-membered ring adjacent to the five-membered ring via a low entrance barrier. The predominant product of R2 + C 2 H 2 is predicted to be 3 ethynyl 4H cyclopenta[def]phenanthrene Pr5 via immediate H elimination from the initial addition complex. Next, Pr5 undergoes H-assisted isomerization to 4aH-pentaleno[4,3,2,1-cdef]phenanthrene Pr4, and the latter adds an H atom eventually forming the 1-pyrenylmethyl radical Pr3: R2 + C 2 H 2 ⇌ 3 ethynyl 4H cyclopenta[def]phenanthrene (Pr5) + H ⇌ 4aH-pentaleno[4,3,2,1-cdef]phenanthrene (Pr4) + H Pr5 + H ⇌ Pr4 + H Pr4 + H → 1-pyrenylmethyl (Pr3) This HACA sequence may be competitive with the methyl radical addition to the R1 radical formed by H abstraction from the CH 2 group in the five-membered ring of cyclopenta[d,e,f]phenanthrene, which provides a pathway to pyrene following two H atom losses. Relative contributions of the two mechanisms of the five- to six-membered ring transformation would strongly depend on the branching ratios of the R1 and R2 radicals produced by the H abstractions and the available concentration of C 2 H 2 vs. CH 3 and hence differ in different flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Energetic and Spectroscopic Properties of Astrophysically Relevant MgC 4 H Radicals Using High-Level Ab Initio Calculations

Considering the importance of magnesium-bearing hydrocarbon molecules (MgC n H; n = 2, 4, and 6) in the carbon-rich circumstellar envelopes (e.g., IRC+10216), a total of 28 constitutional isomers of MgC 4 H have been theoretically investigated using density functional theory (DFT) and coupled-cluster methods. The zero-point vibrational energy corrected relative energies at the ROCCSD(T)/cc-pCVTZ level of theory reveal that the linear isomer, 1-magnesapent-2,4-diyn-1-yl (1, 2 Σ + ), is the global minimum geometry on the MgC 4 H potential energy surface. The latter has been detected both in the laboratory and in the evolved carbon star, IRC+10216. The calculated spectroscopic data for 1 match well with the experimental observations (error ~ 0.78%) which validates our theoretical methodology. Plausible isomerization processes happening among different isomers are examined using DFT and coupled-cluster methods. CASPT2 calculations have been performed for a few isomers exhibiting multireference characteristics. The second most stable isomer, 1-ethynyl-1λ 3 -magnesacycloprop-2-ene-2,3-diyl (2, 2 A 1 , μ = 2.54 D), is 146 kJ mol –1 higher in energy than 1 and possibly the next promising candidate to be detected in the laboratory or in the interstellar medium in future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The Remarkable I 2 O 3 Molecule: A New View from Theory

Atmospheric iodine chemistry has garnered increasing attention as a result of increased iodine emissions. A key subset of this chemistry involves iodine oxides (I 2 O 2–5 ), which serve as precursors to particle formation. Among these, I 2 O 3 is the simplest iodine oxide involved in particle formation, but it has remained undetected in the atmosphere. Previous theoretical studies have characterized this peculiar molecule, primarily using energies to refine geometries obtained at low levels of theory. Due to the reemerging interest in I 2 O 3 , this study presents geometries optimized at the CCSD(T)/aug-cc-pwCVTZ-PP level of theory─marking the first instance, to the best of our knowledge, where this system has been studied exclusively with CCSD(T). Harmonic vibrational frequencies were computed at the same level of theory. Final energetics were obtained using the very high level CCSDT(Q) method with basis sets up to quintuple-zeta cardinality (aug-cc-pwCV5Z-PP) and extrapolated to the CBS limit to yield CCSDT(Q)/CBS//CCSD(T)/aug-cc-pwCVTZ-PP energies. These energies include harmonic zero-point vibrational energy corrections and scalar relativistic energy corrections. Additionally, this study discovers new isomers along the I 2 O 3 potential energy surface, a novel contribution to the field. The performance of different computational methods and DFT functionals commonly used in atmospheric chemistry is also assessed relative to high-level theoretical methods.

basis sets↗
DOE OSTI2023

Quantum computing for heavy quarkonium spectroscopy

Here, we report a first demonstration for the application of quantum computing to heavy quarkonium spectroscopy study. Based on a Cornell-potential model for the heavy quark and antiquark system, we show how this Hamiltonian problem can be formulated and solved with the variational quantum eigensolver (VQE) approach on the IBM cloud quantum computing platform. Errors due to a global depolarizing noise channel are corrected with a zero-noise extrapolation method, resulting in good agreement with the expected value. We also generalize the VQE method for solving excited states by orthogonalization with respect to the ground state. This new approach is demonstrated to be successful for the quarkonium system on a noiseless quantum simulator and can easily be adapted for solving similar excited state problems in many other physical systems.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

The transverse Poisson's ratio of composites.

An expression is developed that makes possible the prediction of Poisson's ratio for unidirectional composites with reference to any pair of orthogonal axes that are normal to the direction of the reinforcing fibers. This prediction appears to be a reasonable one in that it follows the trends of the finite element analysis and the bounding estimates, and has the correct limiting value for zero fiber content. It can only be expected to apply to composites containing stiff, circular, isotropic fibers bonded to a soft matrix material.

Foye, R. L.↗
NASA NTRS1989

Time domain unsteady incompressible cascade airfoil theory for helicopter rotors in hover

A detailed derivation of a finite-time arbitrary-motion incompressible cascade theory is presented for both Laplace and frequency domains. The generalized cascade lift deficiency function is shown to be consistent with the generalized Theodorsen's lift deficiency function when the wake spacing approaches infinity or when the reduced frequency tends to infinity; it also yields a correct value for the zero reduced frequency limit. Efficient numerical procedures are presented for the evaluation of the cascade lift deficiency function. Numerical examples comparing the cascade lift deficiency function with Loewy's (1957) rotary-wing lift deficiency function in frequency domain are presented. Pade approximants of the cascade lift deficiency function are constructed using a Bode plot approach that allows for complex poles. A general-purpose optimization program is used to determine the coefficients of the approximant.

Dinyavari, M. A. H.↗